MMsINC Database Search


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MMsINC code: MMs00208358

Type: Neutral
Formula: C₂₂H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(OC)ccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O5S/c1-16-6-9-19(10-7-16)31(27,28)25(15-22(26)24-17-5-4-12-23-14-17)20-13-18(29-2)8-11-21(20)30-3/h4-14H,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.367 kcal/mol

Physical Properties
Molecular Weight: 441.508 g/mol	logS: -4.43527	SlogP: 3.24122	Reactive groups: 0

Topological Properties
Globularity: 0.0932855	Sterimol/B1: 3.0163	Sterimol/B2: 4.09	Sterimol/B3: 4.46133
Sterimol/B4: 9.87241	Sterimol/L: 17.9238

Surface and Volume Properties
Accessible surface: 684.096	Positive charged surface: 472.606	Negative charged surface: 211.491	Volume: 402.5
Hydrophobic surface: 579.97	Hydrophilic surface: 104.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.